2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C24H33N5O2 — CID 139999018

IUPAC2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCN(C)CCCN1CCN(C(=O)c2ccc(N3N=CC4CC=CCC4C3=O)cc2)CC1
InChIInChI=1S/C24H33N5O2/c1-26(2)12-5-13-27-14-16-28(17-15-27)23(30)19-8-10-21(11-9-19)29-24(31)22-7-4-3-6-20(22)18-25-29/h3-4,8-11,18,20,22H,5-7,12-17H2,1-2H3
InChIKeyZDACJLKUGKUCIH-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.31
Rot. Bonds6

About 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 139999018) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID139999018
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCN(C)CCCN1CCN(C(=O)c2ccc(N3N=CC4CC=CCC4C3=O)cc2)CC1
InChIInChI=1S/C24H33N5O2/c1-26(2)12-5-13-27-14-16-28(17-15-27)23(30)19-8-10-21(11-9-19)29-24(31)22-7-4-3-6-20(22)18-25-29/h3-4,8-11,18,20,22H,5-7,12-17H2,1-2H3
InChIKeyZDACJLKUGKUCIH-UHFFFAOYSA-N
XLogP2.31
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone
CID 62890118
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone
CID 107028812
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073778
(3-bromophenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073783
(3,4-dimethoxyphenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073794
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 75460696
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde
CID 87981370
(6-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60712392
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
N-[3-(dimethylamino)propyl]-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109045940
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523934
(4-hexylpiperazin-1-yl)-(4-hydroxyphenyl)methanone
CID 10779884

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 139999018) is 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is CN(C)CCCN1CCN(C(=O)c2ccc(N3N=CC4CC=CCC4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is ZDACJLKUGKUCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-26(2)12-5-13-27-14-16-28(17-15-27)23(30)19-8-10-21(11-9-19)29-24(31)22-7-4-3-6-20(22)18-25-29/h3-4,8-11,18,20,22H,5-7,12-17H2,1-2H3.
What are the key properties of 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 423.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 139999018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).